(1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-1-phenylethanamine

C21H28N2 — CID 101182941

IUPAC(1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-1-phenylethanamine
SMILESCCN(CC)[C@H](CN1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C21H28N2/c1-3-23(4-2)21(19-11-6-5-7-12-19)17-22-15-14-18-10-8-9-13-20(18)16-22/h5-13,21H,3-4,14-17H2,1-2H3/t21-/m1/s1
InChIKeyGDFKPCZCMMGMIN-OAQYLSRUSA-N
MW308.47 g/mol
LogP4.13
Rot. Bonds6

About (1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-1-phenylethanamine

(1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-1-phenylethanamine (PubChem CID 101182941) has the molecular formula C21H28N2 and a molecular weight of 308.47 g/mol. Its IUPAC name is (1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-1-phenylethanamine
PubChem CID101182941
Molecular FormulaC21H28N2
Molecular Weight308.47 g/mol
Exact Mass308.23
IUPAC Name(1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-1-phenylethanamine
SMILESCCN(CC)[C@H](CN1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C21H28N2/c1-3-23(4-2)21(19-11-6-5-7-12-19)17-22-15-14-18-10-8-9-13-20(18)16-22/h5-13,21H,3-4,14-17H2,1-2H3/t21-/m1/s1
InChIKeyGDFKPCZCMMGMIN-OAQYLSRUSA-N
XLogP4.13
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chloro-2-phenylethyl)-3,4-dihydro-1H-isoquinoline
CID 82214226
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
(3S,4S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(dimethylamino)-3-phenylpentanenitrile
CID 102236165
(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid
CID 93107764
dilithium;[(1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylethyl]-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylethyl]azanidylpropyl]azanide
CID 59566060
(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile
CID 39161361
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylbutan-1-amine
CID 142598065
(1R)-1-(3-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanol
CID 39389983
2-[2-chloro-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline
CID 82214268
ethane;2-(2-methylhexyl)-3,4-dihydro-1H-isoquinoline
CID 158221381
1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-2-amine
CID 60854585
3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-phenylpropanal
CID 134334488

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-1-phenylethanamine?
The IUPAC name of (1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-1-phenylethanamine (CID 101182941) is (1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-1-phenylethanamine.
What is the SMILES notation for (1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-1-phenylethanamine?
The canonical SMILES for (1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-1-phenylethanamine is CCN(CC)[C@H](CN1CCc2ccccc2C1)c1ccccc1.
What is the InChIKey of (1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-1-phenylethanamine?
The InChIKey is GDFKPCZCMMGMIN-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H28N2/c1-3-23(4-2)21(19-11-6-5-7-12-19)17-22-15-14-18-10-8-9-13-20(18)16-22/h5-13,21H,3-4,14-17H2,1-2H3/t21-/m1/s1.
What are the key properties of (1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-1-phenylethanamine?
(1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-1-phenylethanamine has a molecular weight of 308.47 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-1-phenylethanamine is sourced from PubChem (CID 101182941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).